(1R,2S,3S,4S)-3-[(4-methylsulfanylphenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H18O4S — CID 51414163

IUPAC(1R,2S,3S,4S)-3-[(4-methylsulfanylphenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCSc1ccc(COC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C17H18O4S/c1-22-13-6-2-10(3-7-13)9-21-17(20)15-12-5-4-11(8-12)14(15)16(18)19/h2-7,11-12,14-15H,8-9H2,1H3,(H,18,19)/t11-,12+,14-,15-/m0/s1
InChIKeyUYRUDUWLPYMHLW-NEBZKDRISA-N
MW318.39 g/mol
LogP2.97
Rot. Bonds5

About (1R,2S,3S,4S)-3-[(4-methylsulfanylphenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4S)-3-[(4-methylsulfanylphenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 51414163) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[(4-methylsulfanylphenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-[(4-methylsulfanylphenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID51414163
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name(1R,2S,3S,4S)-3-[(4-methylsulfanylphenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCSc1ccc(COC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C17H18O4S/c1-22-13-6-2-10(3-7-13)9-21-17(20)15-12-5-4-11(8-12)14(15)16(18)19/h2-7,11-12,14-15H,8-9H2,1H3,(H,18,19)/t11-,12+,14-,15-/m0/s1
InChIKeyUYRUDUWLPYMHLW-NEBZKDRISA-N
XLogP2.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
(1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389504
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
(1R,2S,3S,4R)-3-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98153970
(4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 146030054
benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11055843
(1S,4R)-3-(2-hydroxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11345148
benzyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102408258
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
CID 58500776
benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101268069

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[(4-methylsulfanylphenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4S)-3-[(4-methylsulfanylphenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 51414163) is (1R,2S,3S,4S)-3-[(4-methylsulfanylphenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4S)-3-[(4-methylsulfanylphenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4S)-3-[(4-methylsulfanylphenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CSc1ccc(COC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)cc1.
What is the InChIKey of (1R,2S,3S,4S)-3-[(4-methylsulfanylphenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UYRUDUWLPYMHLW-NEBZKDRISA-N. The full InChI is InChI=1S/C17H18O4S/c1-22-13-6-2-10(3-7-13)9-21-17(20)15-12-5-4-11(8-12)14(15)16(18)19/h2-7,11-12,14-15H,8-9H2,1H3,(H,18,19)/t11-,12+,14-,15-/m0/s1.
What are the key properties of (1R,2S,3S,4S)-3-[(4-methylsulfanylphenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4S)-3-[(4-methylsulfanylphenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 318.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-[(4-methylsulfanylphenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 51414163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).